USER MOD reduce.3.24.130724 H: found=0, std=0, add=352, rem=0, adj=10 USER MOD reduce.3.24.130724 removed 354 hydrogens (0 hets) USER MOD ----------------------------------------------------------------- USER MOD scores for adjustable sidechains, with "set" totals for H,N and Q USER MOD "o" means original, "f" means flipped, "180deg" is methyl default USER MOD "!" flags a clash with an overlap of 0.40A or greater USER MOD flip categories: "K"=keep, "C"=clashes, "X"=uncertain, "F"=flip USER MOD Set 1.1: A 32 HIS :FLIP no HE2:sc= -1.04 F(o=-2.6!,f=-1.1) USER MOD Set 1.2: B 117 TYR OH : rot 6:sc= -0.0506 USER MOD Single : A 15 LYS NZ :NH3+ -112:sc= -0.0538 (180deg=-0.767) USER MOD Single : A 21 HIS : no HD1:sc= 0 X(o=0,f=0) USER MOD Single : A 24 ASN : amide:sc= -5! C(o=-5!,f=-5.3!) USER MOD Single : A 33 ASN : amide:sc= 0.883 K(o=0.88,f=-0.37) USER MOD Single : A 34 THR OG1 : rot 67:sc= 1.26 USER MOD Single : A 35 LYS NZ :NH3+ -133:sc= 0.769 (180deg=-0.623!) USER MOD Single : A 36 THR OG1 : rot 180:sc= 0 USER MOD Single : A 37 THR OG1 : rot 46:sc= 1.23 USER MOD Single : A 38 THR OG1 : rot -120:sc= 1.38 USER MOD Single : A 45 LYS NZ :NH3+ 180:sc= 0 (180deg=0) USER MOD Single : B 112 THR OG1 : rot 29:sc= 0.25 USER MOD Single : B 118 MET CE :methyl -174:sc= 0 (180deg=-0.00924) USER MOD ----------------------------------------------------------------- ATOM 1 N PHE A 12 11.684 -5.686 2.295 1.00 15.00 N ATOM 2 CA PHE A 12 12.180 -4.761 1.250 1.00 15.00 C ATOM 3 C PHE A 12 11.622 -3.362 1.489 1.00 15.00 C ATOM 4 O PHE A 12 12.372 -2.403 1.685 1.00 15.00 O ATOM 5 CB PHE A 12 11.785 -5.268 -0.140 1.00 15.00 C ATOM 6 CG PHE A 12 12.389 -4.481 -1.270 1.00 15.00 C ATOM 7 CD1 PHE A 12 13.745 -4.572 -1.547 1.00 15.00 C ATOM 8 CD2 PHE A 12 11.601 -3.660 -2.060 1.00 15.00 C ATOM 9 CE1 PHE A 12 14.303 -3.853 -2.587 1.00 15.00 C ATOM 10 CE2 PHE A 12 12.155 -2.939 -3.101 1.00 15.00 C ATOM 11 CZ PHE A 12 13.507 -3.037 -3.365 1.00 15.00 C ATOM 0 HA PHE A 12 13.268 -4.718 1.302 1.00 15.00 H new ATOM 0 HB2 PHE A 12 12.087 -6.311 -0.235 1.00 15.00 H new ATOM 0 HB3 PHE A 12 10.699 -5.241 -0.231 1.00 15.00 H new ATOM 0 HD1 PHE A 12 14.372 -5.212 -0.943 1.00 15.00 H new ATOM 0 HD2 PHE A 12 10.542 -3.582 -1.860 1.00 15.00 H new ATOM 0 HE1 PHE A 12 15.361 -3.930 -2.791 1.00 15.00 H new ATOM 0 HE2 PHE A 12 11.531 -2.299 -3.708 1.00 15.00 H new ATOM 0 HZ PHE A 12 13.941 -2.476 -4.179 1.00 15.00 H new ATOM 21 N LEU A 13 10.301 -3.248 1.469 1.00 15.00 N ATOM 22 CA LEU A 13 9.638 -2.004 1.831 1.00 15.00 C ATOM 23 C LEU A 13 9.287 -2.030 3.322 1.00 15.00 C ATOM 24 O LEU A 13 9.538 -3.039 3.987 1.00 15.00 O ATOM 25 CB LEU A 13 8.384 -1.732 0.953 1.00 15.00 C ATOM 26 CG LEU A 13 7.497 -2.927 0.542 1.00 15.00 C ATOM 27 CD1 LEU A 13 8.179 -3.794 -0.507 1.00 15.00 C ATOM 28 CD2 LEU A 13 7.094 -3.760 1.746 1.00 15.00 C ATOM 0 H LEU A 13 9.668 -4.003 1.206 1.00 15.00 H new ATOM 0 HA LEU A 13 10.325 -1.179 1.642 1.00 15.00 H new ATOM 0 HB2 LEU A 13 7.754 -1.020 1.487 1.00 15.00 H new ATOM 0 HB3 LEU A 13 8.719 -1.239 0.040 1.00 15.00 H new ATOM 0 HG LEU A 13 6.590 -2.515 0.099 1.00 15.00 H new ATOM 0 HD11 LEU A 13 7.526 -4.625 -0.772 1.00 15.00 H new ATOM 0 HD12 LEU A 13 8.385 -3.196 -1.395 1.00 15.00 H new ATOM 0 HD13 LEU A 13 9.115 -4.182 -0.106 1.00 15.00 H new ATOM 0 HD21 LEU A 13 6.470 -4.592 1.420 1.00 15.00 H new ATOM 0 HD22 LEU A 13 7.987 -4.146 2.237 1.00 15.00 H new ATOM 0 HD23 LEU A 13 6.535 -3.140 2.447 1.00 15.00 H new ATOM 40 N PRO A 14 8.754 -0.919 3.876 1.00 15.00 N ATOM 41 CA PRO A 14 8.295 -0.859 5.271 1.00 15.00 C ATOM 42 C PRO A 14 7.546 -2.120 5.712 1.00 15.00 C ATOM 43 O PRO A 14 6.677 -2.623 4.995 1.00 15.00 O ATOM 44 CB PRO A 14 7.350 0.328 5.231 1.00 15.00 C ATOM 45 CG PRO A 14 7.996 1.264 4.281 1.00 15.00 C ATOM 46 CD PRO A 14 8.573 0.390 3.202 1.00 15.00 C ATOM 0 HA PRO A 14 9.119 -0.774 5.980 1.00 15.00 H new ATOM 0 HB2 PRO A 14 6.356 0.036 4.892 1.00 15.00 H new ATOM 0 HB3 PRO A 14 7.231 0.778 6.217 1.00 15.00 H new ATOM 0 HG2 PRO A 14 7.274 1.971 3.872 1.00 15.00 H new ATOM 0 HG3 PRO A 14 8.773 1.850 4.772 1.00 15.00 H new ATOM 0 HD2 PRO A 14 7.901 0.312 2.347 1.00 15.00 H new ATOM 0 HD3 PRO A 14 9.519 0.784 2.829 1.00 15.00 H new ATOM 54 N LYS A 15 7.858 -2.599 6.912 1.00 15.00 N ATOM 55 CA LYS A 15 7.314 -3.863 7.412 1.00 15.00 C ATOM 56 C LYS A 15 5.833 -3.751 7.784 1.00 15.00 C ATOM 57 O LYS A 15 5.230 -4.716 8.251 1.00 15.00 O ATOM 58 CB LYS A 15 8.121 -4.352 8.619 1.00 15.00 C ATOM 59 CG LYS A 15 8.201 -3.347 9.759 1.00 15.00 C ATOM 60 CD LYS A 15 8.935 -3.903 10.978 1.00 15.00 C ATOM 61 CE LYS A 15 10.376 -4.293 10.665 1.00 15.00 C ATOM 62 NZ LYS A 15 10.505 -5.720 10.265 1.00 15.00 N1+ ATOM 0 H LYS A 15 8.489 -2.130 7.562 1.00 15.00 H new ATOM 0 HA LYS A 15 7.395 -4.588 6.602 1.00 15.00 H new ATOM 0 HB2 LYS A 15 7.675 -5.274 8.992 1.00 15.00 H new ATOM 0 HB3 LYS A 15 9.132 -4.596 8.292 1.00 15.00 H new ATOM 0 HG2 LYS A 15 8.710 -2.448 9.411 1.00 15.00 H new ATOM 0 HG3 LYS A 15 7.193 -3.051 10.050 1.00 15.00 H new ATOM 0 HD2 LYS A 15 8.928 -3.158 11.773 1.00 15.00 H new ATOM 0 HD3 LYS A 15 8.400 -4.775 11.354 1.00 15.00 H new ATOM 0 HE2 LYS A 15 10.755 -3.659 9.864 1.00 15.00 H new ATOM 0 HE3 LYS A 15 10.998 -4.107 11.540 1.00 15.00 H new ATOM 0 HZ1 LYS A 15 11.023 -6.241 11.001 1.00 15.00 H new ATOM 0 HZ2 LYS A 15 9.558 -6.135 10.149 1.00 15.00 H new ATOM 0 HZ3 LYS A 15 11.024 -5.783 9.366 1.00 15.00 H new ATOM 76 N GLY A 16 5.251 -2.580 7.573 1.00 15.00 N ATOM 77 CA GLY A 16 3.844 -2.391 7.863 1.00 15.00 C ATOM 78 C GLY A 16 2.997 -2.341 6.606 1.00 15.00 C ATOM 79 O GLY A 16 1.765 -2.348 6.679 1.00 15.00 O ATOM 0 H GLY A 16 5.728 -1.756 7.206 1.00 15.00 H new ATOM 0 HA2 GLY A 16 3.495 -3.203 8.501 1.00 15.00 H new ATOM 0 HA3 GLY A 16 3.712 -1.466 8.424 1.00 15.00 H new ATOM 83 N TRP A 17 3.656 -2.307 5.453 1.00 15.00 N ATOM 84 CA TRP A 17 2.961 -2.180 4.179 1.00 15.00 C ATOM 85 C TRP A 17 3.055 -3.467 3.362 1.00 15.00 C ATOM 86 O TRP A 17 4.142 -3.976 3.088 1.00 15.00 O ATOM 87 CB TRP A 17 3.526 -1.010 3.368 1.00 15.00 C ATOM 88 CG TRP A 17 3.223 0.347 3.939 1.00 15.00 C ATOM 89 CD1 TRP A 17 3.883 0.957 4.964 1.00 15.00 C ATOM 90 CD2 TRP A 17 2.203 1.274 3.515 1.00 15.00 C ATOM 91 NE1 TRP A 17 3.357 2.200 5.199 1.00 15.00 N ATOM 92 CE2 TRP A 17 2.329 2.422 4.325 1.00 15.00 C ATOM 93 CE3 TRP A 17 1.197 1.259 2.533 1.00 15.00 C ATOM 94 CZ2 TRP A 17 1.504 3.534 4.182 1.00 15.00 C ATOM 95 CZ3 TRP A 17 0.384 2.362 2.401 1.00 15.00 C ATOM 96 CH2 TRP A 17 0.541 3.488 3.215 1.00 15.00 C ATOM 0 H TRP A 17 4.671 -2.366 5.375 1.00 15.00 H new ATOM 0 HA TRP A 17 1.911 -1.988 4.399 1.00 15.00 H new ATOM 0 HB2 TRP A 17 4.607 -1.125 3.292 1.00 15.00 H new ATOM 0 HB3 TRP A 17 3.128 -1.061 2.354 1.00 15.00 H new ATOM 0 HD1 TRP A 17 4.705 0.522 5.513 1.00 15.00 H new ATOM 0 HE1 TRP A 17 3.680 2.855 5.911 1.00 15.00 H new ATOM 0 HE3 TRP A 17 1.065 0.398 1.894 1.00 15.00 H new ATOM 0 HZ2 TRP A 17 1.621 4.402 4.813 1.00 15.00 H new ATOM 0 HZ3 TRP A 17 -0.393 2.358 1.651 1.00 15.00 H new ATOM 0 HH2 TRP A 17 -0.112 4.337 3.076 1.00 15.00 H new ATOM 107 N GLU A 18 1.897 -3.972 2.983 1.00 15.00 N ATOM 108 CA GLU A 18 1.778 -5.133 2.120 1.00 15.00 C ATOM 109 C GLU A 18 1.696 -4.680 0.666 1.00 15.00 C ATOM 110 O GLU A 18 1.099 -3.642 0.373 1.00 15.00 O ATOM 111 CB GLU A 18 0.511 -5.910 2.490 1.00 15.00 C ATOM 112 CG GLU A 18 0.529 -6.502 3.891 1.00 15.00 C ATOM 113 CD GLU A 18 1.592 -7.564 4.068 1.00 15.00 C ATOM 114 OE1 GLU A 18 1.393 -8.697 3.575 1.00 15.00 O ATOM 115 OE2 GLU A 18 2.621 -7.286 4.710 1.00 15.00 O1- ATOM 0 H GLU A 18 0.999 -3.582 3.270 1.00 15.00 H new ATOM 0 HA GLU A 18 2.649 -5.776 2.248 1.00 15.00 H new ATOM 0 HB2 GLU A 18 -0.348 -5.246 2.400 1.00 15.00 H new ATOM 0 HB3 GLU A 18 0.369 -6.715 1.769 1.00 15.00 H new ATOM 0 HG2 GLU A 18 0.696 -5.704 4.615 1.00 15.00 H new ATOM 0 HG3 GLU A 18 -0.448 -6.933 4.110 1.00 15.00 H new ATOM 122 N VAL A 19 2.275 -5.449 -0.243 1.00 15.00 N ATOM 123 CA VAL A 19 2.180 -5.138 -1.661 1.00 15.00 C ATOM 124 C VAL A 19 1.195 -6.086 -2.337 1.00 15.00 C ATOM 125 O VAL A 19 1.494 -7.261 -2.554 1.00 15.00 O ATOM 126 CB VAL A 19 3.551 -5.230 -2.372 1.00 15.00 C ATOM 127 CG1 VAL A 19 3.453 -4.704 -3.796 1.00 15.00 C ATOM 128 CG2 VAL A 19 4.618 -4.478 -1.593 1.00 15.00 C ATOM 0 H VAL A 19 2.813 -6.288 -0.026 1.00 15.00 H new ATOM 0 HA VAL A 19 1.829 -4.109 -1.744 1.00 15.00 H new ATOM 0 HB VAL A 19 3.841 -6.280 -2.414 1.00 15.00 H new ATOM 0 HG11 VAL A 19 4.427 -4.777 -4.279 1.00 15.00 H new ATOM 0 HG12 VAL A 19 2.727 -5.296 -4.353 1.00 15.00 H new ATOM 0 HG13 VAL A 19 3.135 -3.662 -3.778 1.00 15.00 H new ATOM 0 HG21 VAL A 19 5.572 -4.558 -2.113 1.00 15.00 H new ATOM 0 HG22 VAL A 19 4.336 -3.428 -1.510 1.00 15.00 H new ATOM 0 HG23 VAL A 19 4.711 -4.908 -0.596 1.00 15.00 H new ATOM 138 N ARG A 20 0.009 -5.578 -2.640 1.00 15.00 N ATOM 139 CA ARG A 20 -1.033 -6.387 -3.257 1.00 15.00 C ATOM 140 C ARG A 20 -1.328 -5.882 -4.666 1.00 15.00 C ATOM 141 O ARG A 20 -1.609 -4.699 -4.869 1.00 15.00 O ATOM 142 CB ARG A 20 -2.294 -6.375 -2.380 1.00 15.00 C ATOM 143 CG ARG A 20 -3.453 -7.174 -2.958 1.00 15.00 C ATOM 144 CD ARG A 20 -4.259 -7.880 -1.873 1.00 15.00 C ATOM 145 NE ARG A 20 -4.801 -6.965 -0.863 1.00 15.00 N ATOM 146 CZ ARG A 20 -6.091 -6.642 -0.771 1.00 15.00 C ATOM 147 NH1 ARG A 20 -6.956 -7.068 -1.682 1.00 15.00 N1+ ATOM 148 NH2 ARG A 20 -6.514 -5.886 0.231 1.00 15.00 N ATOM 0 H ARG A 20 -0.256 -4.608 -2.468 1.00 15.00 H new ATOM 0 HA ARG A 20 -0.689 -7.418 -3.339 1.00 15.00 H new ATOM 0 HB2 ARG A 20 -2.045 -6.774 -1.397 1.00 15.00 H new ATOM 0 HB3 ARG A 20 -2.614 -5.343 -2.234 1.00 15.00 H new ATOM 0 HG2 ARG A 20 -4.108 -6.508 -3.520 1.00 15.00 H new ATOM 0 HG3 ARG A 20 -3.069 -7.912 -3.662 1.00 15.00 H new ATOM 0 HD2 ARG A 20 -5.081 -8.425 -2.338 1.00 15.00 H new ATOM 0 HD3 ARG A 20 -3.625 -8.618 -1.381 1.00 15.00 H new ATOM 0 HE ARG A 20 -4.153 -6.552 -0.192 1.00 15.00 H new ATOM 0 HH11 ARG A 20 -6.635 -7.646 -2.459 1.00 15.00 H new ATOM 0 HH12 ARG A 20 -7.942 -6.817 -1.606 1.00 15.00 H new ATOM 0 HH21 ARG A 20 -5.853 -5.551 0.932 1.00 15.00 H new ATOM 0 HH22 ARG A 20 -7.501 -5.639 0.302 1.00 15.00 H new ATOM 162 N HIS A 21 -1.271 -6.781 -5.638 1.00 15.00 N ATOM 163 CA HIS A 21 -1.393 -6.397 -7.036 1.00 15.00 C ATOM 164 C HIS A 21 -2.850 -6.423 -7.479 1.00 15.00 C ATOM 165 O HIS A 21 -3.519 -7.453 -7.397 1.00 15.00 O ATOM 166 CB HIS A 21 -0.559 -7.329 -7.921 1.00 15.00 C ATOM 167 CG HIS A 21 -0.217 -6.741 -9.258 1.00 15.00 C ATOM 168 ND1 HIS A 21 -1.033 -6.838 -10.367 1.00 15.00 N ATOM 169 CD2 HIS A 21 0.861 -6.025 -9.652 1.00 15.00 C ATOM 170 CE1 HIS A 21 -0.470 -6.205 -11.379 1.00 15.00 C ATOM 171 NE2 HIS A 21 0.679 -5.703 -10.971 1.00 15.00 N ATOM 0 H HIS A 21 -1.141 -7.781 -5.484 1.00 15.00 H new ATOM 0 HA HIS A 21 -1.017 -5.379 -7.142 1.00 15.00 H new ATOM 0 HB2 HIS A 21 0.363 -7.583 -7.399 1.00 15.00 H new ATOM 0 HB3 HIS A 21 -1.107 -8.259 -8.072 1.00 15.00 H new ATOM 0 HD2 HIS A 21 1.709 -5.757 -9.039 1.00 15.00 H new ATOM 0 HE1 HIS A 21 -0.881 -6.114 -12.374 1.00 15.00 H new ATOM 0 HE2 HIS A 21 1.327 -5.163 -11.544 1.00 15.00 H new ATOM 180 N ALA A 22 -3.329 -5.286 -7.954 1.00 15.00 N ATOM 181 CA ALA A 22 -4.697 -5.165 -8.428 1.00 15.00 C ATOM 182 C ALA A 22 -4.760 -5.391 -9.934 1.00 15.00 C ATOM 183 O ALA A 22 -3.748 -5.257 -10.626 1.00 15.00 O ATOM 184 CB ALA A 22 -5.244 -3.787 -8.083 1.00 15.00 C ATOM 0 H ALA A 22 -2.785 -4.426 -8.022 1.00 15.00 H new ATOM 0 HA ALA A 22 -5.306 -5.924 -7.938 1.00 15.00 H new ATOM 0 HB1 ALA A 22 -6.270 -3.703 -8.441 1.00 15.00 H new ATOM 0 HB2 ALA A 22 -5.224 -3.648 -7.002 1.00 15.00 H new ATOM 0 HB3 ALA A 22 -4.630 -3.022 -8.558 1.00 15.00 H new ATOM 190 N PRO A 23 -5.952 -5.722 -10.467 1.00 15.00 N ATOM 191 CA PRO A 23 -6.169 -5.887 -11.915 1.00 15.00 C ATOM 192 C PRO A 23 -6.048 -4.565 -12.678 1.00 15.00 C ATOM 193 O PRO A 23 -6.395 -4.479 -13.855 1.00 15.00 O ATOM 194 CB PRO A 23 -7.605 -6.423 -12.013 1.00 15.00 C ATOM 195 CG PRO A 23 -7.952 -6.882 -10.638 1.00 15.00 C ATOM 196 CD PRO A 23 -7.181 -5.999 -9.705 1.00 15.00 C ATOM 0 HA PRO A 23 -5.423 -6.547 -12.358 1.00 15.00 H new ATOM 0 HB2 PRO A 23 -8.291 -5.647 -12.353 1.00 15.00 H new ATOM 0 HB3 PRO A 23 -7.670 -7.242 -12.729 1.00 15.00 H new ATOM 0 HG2 PRO A 23 -9.024 -6.800 -10.457 1.00 15.00 H new ATOM 0 HG3 PRO A 23 -7.684 -7.929 -10.496 1.00 15.00 H new ATOM 0 HD2 PRO A 23 -7.726 -5.085 -9.469 1.00 15.00 H new ATOM 0 HD3 PRO A 23 -6.968 -6.497 -8.759 1.00 15.00 H new ATOM 204 N ASN A 24 -5.535 -3.545 -11.999 1.00 15.00 N ATOM 205 CA ASN A 24 -5.314 -2.230 -12.597 1.00 15.00 C ATOM 206 C ASN A 24 -3.982 -2.200 -13.334 1.00 15.00 C ATOM 207 O ASN A 24 -3.557 -1.154 -13.827 1.00 15.00 O ATOM 208 CB ASN A 24 -5.324 -1.138 -11.514 1.00 15.00 C ATOM 209 CG ASN A 24 -6.704 -0.863 -10.931 1.00 15.00 C ATOM 210 OD1 ASN A 24 -6.991 0.251 -10.495 1.00 15.00 O ATOM 211 ND2 ASN A 24 -7.565 -1.868 -10.917 1.00 15.00 N ATOM 0 H ASN A 24 -5.260 -3.605 -11.019 1.00 15.00 H new ATOM 0 HA ASN A 24 -6.121 -2.039 -13.305 1.00 15.00 H new ATOM 0 HB2 ASN A 24 -4.652 -1.432 -10.708 1.00 15.00 H new ATOM 0 HB3 ASN A 24 -4.929 -0.215 -11.938 1.00 15.00 H new ATOM 0 HD21 ASN A 24 -8.501 -1.732 -10.536 1.00 15.00 H new ATOM 0 HD22 ASN A 24 -7.292 -2.778 -11.287 1.00 15.00 H new ATOM 218 N GLY A 25 -3.336 -3.361 -13.428 1.00 15.00 N ATOM 219 CA GLY A 25 -1.966 -3.402 -13.892 1.00 15.00 C ATOM 220 C GLY A 25 -1.082 -2.681 -12.908 1.00 15.00 C ATOM 221 O GLY A 25 -0.042 -2.124 -13.261 1.00 15.00 O ATOM 0 H GLY A 25 -3.738 -4.268 -13.191 1.00 15.00 H new ATOM 0 HA2 GLY A 25 -1.639 -4.436 -14.002 1.00 15.00 H new ATOM 0 HA3 GLY A 25 -1.889 -2.937 -14.875 1.00 15.00 H new ATOM 225 N ARG A 26 -1.518 -2.705 -11.657 1.00 15.00 N ATOM 226 CA ARG A 26 -0.951 -1.865 -10.627 1.00 15.00 C ATOM 227 C ARG A 26 -0.997 -2.556 -9.270 1.00 15.00 C ATOM 228 O ARG A 26 -2.038 -3.068 -8.865 1.00 15.00 O ATOM 229 CB ARG A 26 -1.753 -0.564 -10.553 1.00 15.00 C ATOM 230 CG ARG A 26 -1.251 0.400 -9.509 1.00 15.00 C ATOM 231 CD ARG A 26 0.090 0.967 -9.903 1.00 15.00 C ATOM 232 NE ARG A 26 0.455 2.126 -9.100 1.00 15.00 N ATOM 233 CZ ARG A 26 0.996 3.230 -9.622 1.00 15.00 C ATOM 234 NH1 ARG A 26 1.173 3.325 -10.933 1.00 15.00 N1+ ATOM 235 NH2 ARG A 26 1.361 4.234 -8.837 1.00 15.00 N ATOM 0 H ARG A 26 -2.274 -3.309 -11.334 1.00 15.00 H new ATOM 0 HA ARG A 26 0.091 -1.662 -10.876 1.00 15.00 H new ATOM 0 HB2 ARG A 26 -1.727 -0.076 -11.527 1.00 15.00 H new ATOM 0 HB3 ARG A 26 -2.796 -0.802 -10.343 1.00 15.00 H new ATOM 0 HG2 ARG A 26 -1.969 1.210 -9.380 1.00 15.00 H new ATOM 0 HG3 ARG A 26 -1.168 -0.108 -8.548 1.00 15.00 H new ATOM 0 HD2 ARG A 26 0.854 0.197 -9.795 1.00 15.00 H new ATOM 0 HD3 ARG A 26 0.068 1.249 -10.956 1.00 15.00 H new ATOM 0 HE ARG A 26 0.290 2.093 -8.094 1.00 15.00 H new ATOM 0 HH11 ARG A 26 0.896 2.555 -11.542 1.00 15.00 H new ATOM 0 HH12 ARG A 26 1.586 4.168 -11.332 1.00 15.00 H new ATOM 0 HH21 ARG A 26 1.229 4.166 -7.828 1.00 15.00 H new ATOM 0 HH22 ARG A 26 1.774 5.074 -9.242 1.00 15.00 H new ATOM 249 N PRO A 27 0.129 -2.577 -8.553 1.00 15.00 N ATOM 250 CA PRO A 27 0.172 -3.009 -7.168 1.00 15.00 C ATOM 251 C PRO A 27 -0.060 -1.839 -6.217 1.00 15.00 C ATOM 252 O PRO A 27 0.585 -0.796 -6.339 1.00 15.00 O ATOM 253 CB PRO A 27 1.598 -3.546 -7.004 1.00 15.00 C ATOM 254 CG PRO A 27 2.396 -3.002 -8.155 1.00 15.00 C ATOM 255 CD PRO A 27 1.462 -2.217 -9.044 1.00 15.00 C ATOM 0 HA PRO A 27 -0.599 -3.744 -6.938 1.00 15.00 H new ATOM 0 HB2 PRO A 27 2.025 -3.229 -6.052 1.00 15.00 H new ATOM 0 HB3 PRO A 27 1.605 -4.636 -7.009 1.00 15.00 H new ATOM 0 HG2 PRO A 27 3.202 -2.364 -7.792 1.00 15.00 H new ATOM 0 HG3 PRO A 27 2.860 -3.814 -8.714 1.00 15.00 H new ATOM 0 HD2 PRO A 27 1.641 -1.145 -8.965 1.00 15.00 H new ATOM 0 HD3 PRO A 27 1.588 -2.485 -10.093 1.00 15.00 H new ATOM 263 N PHE A 28 -0.991 -1.997 -5.289 1.00 15.00 N ATOM 264 CA PHE A 28 -1.230 -0.965 -4.299 1.00 15.00 C ATOM 265 C PHE A 28 -0.563 -1.354 -2.977 1.00 15.00 C ATOM 266 O PHE A 28 -0.592 -2.519 -2.569 1.00 15.00 O ATOM 267 CB PHE A 28 -2.737 -0.686 -4.113 1.00 15.00 C ATOM 268 CG PHE A 28 -3.587 -1.863 -3.696 1.00 15.00 C ATOM 269 CD1 PHE A 28 -3.559 -2.333 -2.393 1.00 15.00 C ATOM 270 CD2 PHE A 28 -4.438 -2.477 -4.602 1.00 15.00 C ATOM 271 CE1 PHE A 28 -4.356 -3.392 -2.004 1.00 15.00 C ATOM 272 CE2 PHE A 28 -5.236 -3.539 -4.216 1.00 15.00 C ATOM 273 CZ PHE A 28 -5.193 -3.996 -2.916 1.00 15.00 C ATOM 0 H PHE A 28 -1.586 -2.821 -5.203 1.00 15.00 H new ATOM 0 HA PHE A 28 -0.785 -0.036 -4.655 1.00 15.00 H new ATOM 0 HB2 PHE A 28 -2.850 0.100 -3.366 1.00 15.00 H new ATOM 0 HB3 PHE A 28 -3.131 -0.294 -5.051 1.00 15.00 H new ATOM 0 HD1 PHE A 28 -2.905 -1.865 -1.672 1.00 15.00 H new ATOM 0 HD2 PHE A 28 -4.478 -2.122 -5.621 1.00 15.00 H new ATOM 0 HE1 PHE A 28 -4.323 -3.747 -0.984 1.00 15.00 H new ATOM 0 HE2 PHE A 28 -5.892 -4.010 -4.933 1.00 15.00 H new ATOM 0 HZ PHE A 28 -5.814 -4.826 -2.613 1.00 15.00 H new ATOM 283 N PHE A 29 0.048 -0.379 -2.328 1.00 15.00 N ATOM 284 CA PHE A 29 0.727 -0.586 -1.055 1.00 15.00 C ATOM 285 C PHE A 29 -0.241 -0.355 0.080 1.00 15.00 C ATOM 286 O PHE A 29 -0.997 0.617 0.056 1.00 15.00 O ATOM 287 CB PHE A 29 1.896 0.385 -0.936 1.00 15.00 C ATOM 288 CG PHE A 29 2.915 0.175 -2.009 1.00 15.00 C ATOM 289 CD1 PHE A 29 3.887 -0.798 -1.868 1.00 15.00 C ATOM 290 CD2 PHE A 29 2.876 0.925 -3.173 1.00 15.00 C ATOM 291 CE1 PHE A 29 4.807 -1.026 -2.870 1.00 15.00 C ATOM 292 CE2 PHE A 29 3.800 0.707 -4.179 1.00 15.00 C ATOM 293 CZ PHE A 29 4.765 -0.275 -4.025 1.00 15.00 C ATOM 0 H PHE A 29 0.089 0.582 -2.667 1.00 15.00 H new ATOM 0 HA PHE A 29 1.100 -1.609 -1.007 1.00 15.00 H new ATOM 0 HB2 PHE A 29 1.523 1.408 -0.986 1.00 15.00 H new ATOM 0 HB3 PHE A 29 2.368 0.265 0.039 1.00 15.00 H new ATOM 0 HD1 PHE A 29 3.926 -1.386 -0.963 1.00 15.00 H new ATOM 0 HD2 PHE A 29 2.119 1.685 -3.296 1.00 15.00 H new ATOM 0 HE1 PHE A 29 5.559 -1.792 -2.750 1.00 15.00 H new ATOM 0 HE2 PHE A 29 3.769 1.300 -5.081 1.00 15.00 H new ATOM 0 HZ PHE A 29 5.485 -0.452 -4.810 1.00 15.00 H new ATOM 303 N ILE A 30 -0.225 -1.217 1.087 1.00 15.00 N ATOM 304 CA ILE A 30 -1.209 -1.096 2.142 1.00 15.00 C ATOM 305 C ILE A 30 -0.652 -1.237 3.556 1.00 15.00 C ATOM 306 O ILE A 30 -0.084 -2.259 3.924 1.00 15.00 O ATOM 307 CB ILE A 30 -2.365 -2.105 1.941 1.00 15.00 C ATOM 308 CG1 ILE A 30 -1.817 -3.477 1.536 1.00 15.00 C ATOM 309 CG2 ILE A 30 -3.360 -1.596 0.912 1.00 15.00 C ATOM 310 CD1 ILE A 30 -2.887 -4.531 1.341 1.00 15.00 C ATOM 0 H ILE A 30 0.439 -1.984 1.192 1.00 15.00 H new ATOM 0 HA ILE A 30 -1.577 -0.073 2.058 1.00 15.00 H new ATOM 0 HB ILE A 30 -2.891 -2.212 2.890 1.00 15.00 H new ATOM 0 HG12 ILE A 30 -1.251 -3.373 0.611 1.00 15.00 H new ATOM 0 HG13 ILE A 30 -1.119 -3.819 2.300 1.00 15.00 H new ATOM 0 HG21 ILE A 30 -4.162 -2.324 0.790 1.00 15.00 H new ATOM 0 HG22 ILE A 30 -3.779 -0.648 1.249 1.00 15.00 H new ATOM 0 HG23 ILE A 30 -2.854 -1.450 -0.042 1.00 15.00 H new ATOM 0 HD11 ILE A 30 -2.421 -5.474 1.056 1.00 15.00 H new ATOM 0 HD12 ILE A 30 -3.439 -4.666 2.271 1.00 15.00 H new ATOM 0 HD13 ILE A 30 -3.572 -4.213 0.556 1.00 15.00 H new ATOM 322 N ASP A 31 -0.889 -0.203 4.357 1.00 15.00 N ATOM 323 CA ASP A 31 -0.444 -0.164 5.743 1.00 15.00 C ATOM 324 C ASP A 31 -1.502 -0.747 6.660 1.00 15.00 C ATOM 325 O ASP A 31 -2.643 -0.284 6.682 1.00 15.00 O ATOM 326 CB ASP A 31 -0.157 1.273 6.166 1.00 15.00 C ATOM 327 CG ASP A 31 -0.005 1.406 7.663 1.00 15.00 C ATOM 328 OD1 ASP A 31 0.973 0.873 8.214 1.00 15.00 O1- ATOM 329 OD2 ASP A 31 -0.889 2.017 8.297 1.00 15.00 O ATOM 0 H ASP A 31 -1.396 0.632 4.062 1.00 15.00 H new ATOM 0 HA ASP A 31 0.467 -0.757 5.821 1.00 15.00 H new ATOM 0 HB2 ASP A 31 0.754 1.619 5.678 1.00 15.00 H new ATOM 0 HB3 ASP A 31 -0.966 1.919 5.826 1.00 15.00 H new ATOM 334 N HIS A 32 -1.122 -1.760 7.415 1.00 15.00 N ATOM 335 CA HIS A 32 -2.056 -2.433 8.307 1.00 15.00 C ATOM 336 C HIS A 32 -2.022 -1.839 9.711 1.00 15.00 C ATOM 337 O HIS A 32 -2.662 -2.359 10.621 1.00 15.00 O ATOM 338 CB HIS A 32 -1.768 -3.937 8.357 1.00 15.00 C ATOM 339 CG HIS A 32 -2.394 -4.697 7.226 1.00 15.00 C ATOM 340 ND1 HIS A 32 -2.014 -4.849 5.934 1.00 15.00 N flip ATOM 341 CD2 HIS A 32 -3.570 -5.398 7.358 1.00 15.00 C flip ATOM 342 CE1 HIS A 32 -2.964 -5.627 5.314 1.00 15.00 C flip ATOM 343 NE2 HIS A 32 -3.889 -5.943 6.200 1.00 15.00 N flip ATOM 0 H HIS A 32 -0.174 -2.137 7.431 1.00 15.00 H new ATOM 0 HA HIS A 32 -3.058 -2.280 7.906 1.00 15.00 H new ATOM 0 HB2 HIS A 32 -0.690 -4.095 8.339 1.00 15.00 H new ATOM 0 HB3 HIS A 32 -2.133 -4.339 9.302 1.00 15.00 H new ATOM 0 HD1 HIS A 32 -1.177 -4.458 5.501 1.00 15.00 H new ATOM 0 HD2 HIS A 32 -4.143 -5.488 8.269 1.00 15.00 H new ATOM 0 HE1 HIS A 32 -2.954 -5.928 4.277 1.00 15.00 H new ATOM 352 N ASN A 33 -1.301 -0.738 9.883 1.00 15.00 N ATOM 353 CA ASN A 33 -1.232 -0.081 11.184 1.00 15.00 C ATOM 354 C ASN A 33 -2.336 0.959 11.321 1.00 15.00 C ATOM 355 O ASN A 33 -2.901 1.143 12.398 1.00 15.00 O ATOM 356 CB ASN A 33 0.128 0.594 11.406 1.00 15.00 C ATOM 357 CG ASN A 33 1.294 -0.377 11.370 1.00 15.00 C ATOM 358 OD1 ASN A 33 1.645 -0.983 12.381 1.00 15.00 O ATOM 359 ND2 ASN A 33 1.919 -0.508 10.213 1.00 15.00 N ATOM 0 H ASN A 33 -0.760 -0.284 9.147 1.00 15.00 H new ATOM 0 HA ASN A 33 -1.363 -0.855 11.940 1.00 15.00 H new ATOM 0 HB2 ASN A 33 0.276 1.357 10.642 1.00 15.00 H new ATOM 0 HB3 ASN A 33 0.119 1.105 12.369 1.00 15.00 H new ATOM 0 HD21 ASN A 33 2.724 -1.130 10.136 1.00 15.00 H new ATOM 0 HD22 ASN A 33 1.596 0.013 9.397 1.00 15.00 H new ATOM 366 N THR A 34 -2.625 1.658 10.233 1.00 15.00 N ATOM 367 CA THR A 34 -3.609 2.730 10.256 1.00 15.00 C ATOM 368 C THR A 34 -4.677 2.541 9.182 1.00 15.00 C ATOM 369 O THR A 34 -5.540 3.402 8.998 1.00 15.00 O ATOM 370 CB THR A 34 -2.926 4.094 10.041 1.00 15.00 C ATOM 371 OG1 THR A 34 -1.497 3.931 10.034 1.00 15.00 O ATOM 372 CG2 THR A 34 -3.322 5.080 11.131 1.00 15.00 C ATOM 0 H THR A 34 -2.192 1.502 9.323 1.00 15.00 H new ATOM 0 HA THR A 34 -4.087 2.702 11.235 1.00 15.00 H new ATOM 0 HB THR A 34 -3.254 4.490 9.080 1.00 15.00 H new ATOM 0 HG1 THR A 34 -1.231 3.412 9.247 1.00 15.00 H new ATOM 0 HG21 THR A 34 -2.826 6.035 10.956 1.00 15.00 H new ATOM 0 HG22 THR A 34 -4.402 5.224 11.116 1.00 15.00 H new ATOM 0 HG23 THR A 34 -3.021 4.688 12.103 1.00 15.00 H new ATOM 380 N LYS A 35 -4.625 1.399 8.494 1.00 15.00 N ATOM 381 CA LYS A 35 -5.485 1.133 7.351 1.00 15.00 C ATOM 382 C LYS A 35 -5.450 2.292 6.349 1.00 15.00 C ATOM 383 O LYS A 35 -6.410 3.045 6.195 1.00 15.00 O ATOM 384 CB LYS A 35 -6.913 0.803 7.807 1.00 15.00 C ATOM 385 CG LYS A 35 -7.000 -0.535 8.535 1.00 15.00 C ATOM 386 CD LYS A 35 -8.416 -0.860 8.982 1.00 15.00 C ATOM 387 CE LYS A 35 -8.524 -2.300 9.471 1.00 15.00 C ATOM 388 NZ LYS A 35 -7.723 -2.556 10.699 1.00 15.00 N1+ ATOM 0 H LYS A 35 -3.985 0.637 8.717 1.00 15.00 H new ATOM 0 HA LYS A 35 -5.101 0.255 6.831 1.00 15.00 H new ATOM 0 HB2 LYS A 35 -7.273 1.595 8.464 1.00 15.00 H new ATOM 0 HB3 LYS A 35 -7.573 0.784 6.939 1.00 15.00 H new ATOM 0 HG2 LYS A 35 -6.638 -1.327 7.879 1.00 15.00 H new ATOM 0 HG3 LYS A 35 -6.343 -0.516 9.404 1.00 15.00 H new ATOM 0 HD2 LYS A 35 -8.713 -0.179 9.780 1.00 15.00 H new ATOM 0 HD3 LYS A 35 -9.107 -0.702 8.154 1.00 15.00 H new ATOM 0 HE2 LYS A 35 -9.570 -2.533 9.670 1.00 15.00 H new ATOM 0 HE3 LYS A 35 -8.192 -2.973 8.680 1.00 15.00 H new ATOM 0 HZ1 LYS A 35 -7.176 -3.432 10.580 1.00 15.00 H new ATOM 0 HZ2 LYS A 35 -7.072 -1.761 10.861 1.00 15.00 H new ATOM 0 HZ3 LYS A 35 -8.360 -2.654 11.515 1.00 15.00 H new ATOM 402 N THR A 36 -4.302 2.442 5.703 1.00 15.00 N ATOM 403 CA THR A 36 -4.093 3.480 4.706 1.00 15.00 C ATOM 404 C THR A 36 -3.339 2.892 3.513 1.00 15.00 C ATOM 405 O THR A 36 -2.477 2.031 3.695 1.00 15.00 O ATOM 406 CB THR A 36 -3.294 4.657 5.307 1.00 15.00 C ATOM 407 OG1 THR A 36 -3.918 5.090 6.525 1.00 15.00 O ATOM 408 CG2 THR A 36 -3.213 5.825 4.337 1.00 15.00 C ATOM 0 H THR A 36 -3.489 1.846 5.856 1.00 15.00 H new ATOM 0 HA THR A 36 -5.062 3.856 4.377 1.00 15.00 H new ATOM 0 HB THR A 36 -2.281 4.310 5.508 1.00 15.00 H new ATOM 0 HG1 THR A 36 -3.409 5.836 6.906 1.00 15.00 H new ATOM 0 HG21 THR A 36 -2.644 6.636 4.791 1.00 15.00 H new ATOM 0 HG22 THR A 36 -2.718 5.503 3.421 1.00 15.00 H new ATOM 0 HG23 THR A 36 -4.219 6.174 4.103 1.00 15.00 H new ATOM 416 N THR A 37 -3.672 3.322 2.303 1.00 15.00 N ATOM 417 CA THR A 37 -3.067 2.751 1.109 1.00 15.00 C ATOM 418 C THR A 37 -2.420 3.828 0.235 1.00 15.00 C ATOM 419 O THR A 37 -2.851 4.983 0.233 1.00 15.00 O ATOM 420 CB THR A 37 -4.106 1.954 0.282 1.00 15.00 C ATOM 421 OG1 THR A 37 -3.478 1.333 -0.846 1.00 15.00 O ATOM 422 CG2 THR A 37 -5.240 2.850 -0.198 1.00 15.00 C ATOM 0 H THR A 37 -4.353 4.060 2.124 1.00 15.00 H new ATOM 0 HA THR A 37 -2.287 2.067 1.443 1.00 15.00 H new ATOM 0 HB THR A 37 -4.524 1.187 0.934 1.00 15.00 H new ATOM 0 HG1 THR A 37 -2.643 0.907 -0.562 1.00 15.00 H new ATOM 0 HG21 THR A 37 -5.951 2.259 -0.775 1.00 15.00 H new ATOM 0 HG22 THR A 37 -5.746 3.289 0.662 1.00 15.00 H new ATOM 0 HG23 THR A 37 -4.835 3.645 -0.825 1.00 15.00 H new ATOM 430 N THR A 38 -1.370 3.442 -0.481 1.00 15.00 N ATOM 431 CA THR A 38 -0.695 4.328 -1.416 1.00 15.00 C ATOM 432 C THR A 38 -0.309 3.562 -2.669 1.00 15.00 C ATOM 433 O THR A 38 0.067 2.397 -2.603 1.00 15.00 O ATOM 434 CB THR A 38 0.562 4.983 -0.796 1.00 15.00 C ATOM 435 OG1 THR A 38 1.230 5.793 -1.771 1.00 15.00 O ATOM 436 CG2 THR A 38 1.530 3.938 -0.263 1.00 15.00 C ATOM 0 H THR A 38 -0.965 2.507 -0.428 1.00 15.00 H new ATOM 0 HA THR A 38 -1.392 5.127 -1.669 1.00 15.00 H new ATOM 0 HB THR A 38 0.231 5.604 0.037 1.00 15.00 H new ATOM 0 HG1 THR A 38 2.144 5.463 -1.900 1.00 15.00 H new ATOM 0 HG21 THR A 38 2.401 4.434 0.165 1.00 15.00 H new ATOM 0 HG22 THR A 38 1.036 3.343 0.506 1.00 15.00 H new ATOM 0 HG23 THR A 38 1.847 3.287 -1.078 1.00 15.00 H new ATOM 444 N TRP A 39 -0.421 4.208 -3.815 1.00 15.00 N ATOM 445 CA TRP A 39 -0.069 3.570 -5.070 1.00 15.00 C ATOM 446 C TRP A 39 1.398 3.800 -5.380 1.00 15.00 C ATOM 447 O TRP A 39 1.926 3.279 -6.359 1.00 15.00 O ATOM 448 CB TRP A 39 -0.943 4.101 -6.204 1.00 15.00 C ATOM 449 CG TRP A 39 -2.398 3.831 -5.995 1.00 15.00 C ATOM 450 CD1 TRP A 39 -3.280 4.605 -5.303 1.00 15.00 C ATOM 451 CD2 TRP A 39 -3.140 2.707 -6.479 1.00 15.00 C ATOM 452 NE1 TRP A 39 -4.526 4.034 -5.322 1.00 15.00 N ATOM 453 CE2 TRP A 39 -4.467 2.866 -6.039 1.00 15.00 C ATOM 454 CE3 TRP A 39 -2.814 1.579 -7.239 1.00 15.00 C ATOM 455 CZ2 TRP A 39 -5.467 1.945 -6.338 1.00 15.00 C ATOM 456 CZ3 TRP A 39 -3.808 0.668 -7.535 1.00 15.00 C ATOM 457 CH2 TRP A 39 -5.119 0.853 -7.084 1.00 15.00 C ATOM 0 H TRP A 39 -0.751 5.169 -3.903 1.00 15.00 H new ATOM 0 HA TRP A 39 -0.243 2.498 -4.976 1.00 15.00 H new ATOM 0 HB2 TRP A 39 -0.789 5.176 -6.302 1.00 15.00 H new ATOM 0 HB3 TRP A 39 -0.626 3.647 -7.143 1.00 15.00 H new ATOM 0 HD1 TRP A 39 -3.033 5.534 -4.811 1.00 15.00 H new ATOM 0 HE1 TRP A 39 -5.360 4.415 -4.876 1.00 15.00 H new ATOM 0 HE3 TRP A 39 -1.804 1.424 -7.588 1.00 15.00 H new ATOM 0 HZ2 TRP A 39 -6.481 2.088 -5.993 1.00 15.00 H new ATOM 0 HZ3 TRP A 39 -3.569 -0.204 -8.126 1.00 15.00 H new ATOM 0 HH2 TRP A 39 -5.872 0.119 -7.330 1.00 15.00 H new ATOM 468 N GLU A 40 2.046 4.589 -4.541 1.00 15.00 N ATOM 469 CA GLU A 40 3.460 4.873 -4.690 1.00 15.00 C ATOM 470 C GLU A 40 4.207 4.489 -3.417 1.00 15.00 C ATOM 471 O GLU A 40 3.762 4.792 -2.309 1.00 15.00 O ATOM 472 CB GLU A 40 3.670 6.345 -5.057 1.00 15.00 C ATOM 473 CG GLU A 40 2.850 7.318 -4.227 1.00 15.00 C ATOM 474 CD GLU A 40 2.814 8.700 -4.844 1.00 15.00 C ATOM 475 OE1 GLU A 40 1.914 8.967 -5.666 1.00 15.00 O ATOM 476 OE2 GLU A 40 3.698 9.524 -4.529 1.00 15.00 O1- ATOM 0 H GLU A 40 1.609 5.048 -3.742 1.00 15.00 H new ATOM 0 HA GLU A 40 3.867 4.274 -5.505 1.00 15.00 H new ATOM 0 HB2 GLU A 40 4.726 6.589 -4.943 1.00 15.00 H new ATOM 0 HB3 GLU A 40 3.422 6.484 -6.109 1.00 15.00 H new ATOM 0 HG2 GLU A 40 1.833 6.940 -4.125 1.00 15.00 H new ATOM 0 HG3 GLU A 40 3.269 7.380 -3.223 1.00 15.00 H new ATOM 483 N ASP A 41 5.342 3.829 -3.608 1.00 15.00 N ATOM 484 CA ASP A 41 6.102 3.187 -2.530 1.00 15.00 C ATOM 485 C ASP A 41 6.335 4.111 -1.327 1.00 15.00 C ATOM 486 O ASP A 41 6.935 5.182 -1.453 1.00 15.00 O ATOM 487 CB ASP A 41 7.441 2.709 -3.088 1.00 15.00 C ATOM 488 CG ASP A 41 8.186 1.801 -2.136 1.00 15.00 C ATOM 489 OD1 ASP A 41 8.586 2.266 -1.055 1.00 15.00 O ATOM 490 OD2 ASP A 41 8.409 0.627 -2.486 1.00 15.00 O1- ATOM 0 H ASP A 41 5.771 3.720 -4.527 1.00 15.00 H new ATOM 0 HA ASP A 41 5.512 2.347 -2.164 1.00 15.00 H new ATOM 0 HB2 ASP A 41 7.270 2.181 -4.026 1.00 15.00 H new ATOM 0 HB3 ASP A 41 8.063 3.574 -3.318 1.00 15.00 H new ATOM 495 N PRO A 42 5.858 3.688 -0.138 1.00 15.00 N ATOM 496 CA PRO A 42 5.987 4.449 1.119 1.00 15.00 C ATOM 497 C PRO A 42 7.423 4.721 1.581 1.00 15.00 C ATOM 498 O PRO A 42 7.620 5.455 2.548 1.00 15.00 O ATOM 499 CB PRO A 42 5.271 3.577 2.154 1.00 15.00 C ATOM 500 CG PRO A 42 5.246 2.221 1.551 1.00 15.00 C ATOM 501 CD PRO A 42 5.094 2.443 0.078 1.00 15.00 C ATOM 0 HA PRO A 42 5.568 5.446 0.982 1.00 15.00 H new ATOM 0 HB2 PRO A 42 5.801 3.577 3.107 1.00 15.00 H new ATOM 0 HB3 PRO A 42 4.263 3.942 2.350 1.00 15.00 H new ATOM 0 HG2 PRO A 42 6.163 1.675 1.773 1.00 15.00 H new ATOM 0 HG3 PRO A 42 4.420 1.630 1.947 1.00 15.00 H new ATOM 0 HD2 PRO A 42 5.498 1.613 -0.501 1.00 15.00 H new ATOM 0 HD3 PRO A 42 4.049 2.553 -0.210 1.00 15.00 H new ATOM 509 N ARG A 43 8.424 4.107 0.953 1.00 15.00 N ATOM 510 CA ARG A 43 9.816 4.371 1.334 1.00 15.00 C ATOM 511 C ARG A 43 10.173 5.841 1.120 1.00 15.00 C ATOM 512 O ARG A 43 11.130 6.348 1.707 1.00 15.00 O ATOM 513 CB ARG A 43 10.797 3.479 0.569 1.00 15.00 C ATOM 514 CG ARG A 43 10.891 2.062 1.109 1.00 15.00 C ATOM 515 CD ARG A 43 11.719 1.173 0.194 1.00 15.00 C ATOM 516 NE ARG A 43 11.048 0.937 -1.082 1.00 15.00 N ATOM 517 CZ ARG A 43 11.665 0.604 -2.216 1.00 15.00 C ATOM 518 NH1 ARG A 43 12.990 0.498 -2.257 1.00 15.00 N1+ ATOM 519 NH2 ARG A 43 10.949 0.382 -3.311 1.00 15.00 N ATOM 0 H ARG A 43 8.306 3.437 0.193 1.00 15.00 H new ATOM 0 HA ARG A 43 9.904 4.136 2.395 1.00 15.00 H new ATOM 0 HB2 ARG A 43 10.496 3.439 -0.478 1.00 15.00 H new ATOM 0 HB3 ARG A 43 11.787 3.935 0.599 1.00 15.00 H new ATOM 0 HG2 ARG A 43 11.337 2.079 2.103 1.00 15.00 H new ATOM 0 HG3 ARG A 43 9.890 1.645 1.216 1.00 15.00 H new ATOM 0 HD2 ARG A 43 12.688 1.638 0.015 1.00 15.00 H new ATOM 0 HD3 ARG A 43 11.909 0.220 0.687 1.00 15.00 H new ATOM 0 HE ARG A 43 10.033 1.034 -1.107 1.00 15.00 H new ATOM 0 HH11 ARG A 43 13.542 0.672 -1.417 1.00 15.00 H new ATOM 0 HH12 ARG A 43 13.454 0.243 -3.128 1.00 15.00 H new ATOM 0 HH21 ARG A 43 9.933 0.467 -3.282 1.00 15.00 H new ATOM 0 HH22 ARG A 43 11.415 0.127 -4.182 1.00 15.00 H new ATOM 533 N LEU A 44 9.414 6.515 0.267 1.00 15.00 N ATOM 534 CA LEU A 44 9.593 7.944 0.049 1.00 15.00 C ATOM 535 C LEU A 44 8.931 8.754 1.164 1.00 15.00 C ATOM 536 O LEU A 44 9.111 9.969 1.255 1.00 15.00 O ATOM 537 CB LEU A 44 9.048 8.361 -1.319 1.00 15.00 C ATOM 538 CG LEU A 44 9.767 7.736 -2.517 1.00 15.00 C ATOM 539 CD1 LEU A 44 9.194 8.260 -3.822 1.00 15.00 C ATOM 540 CD2 LEU A 44 11.263 8.008 -2.447 1.00 15.00 C ATOM 0 H LEU A 44 8.667 6.095 -0.286 1.00 15.00 H new ATOM 0 HA LEU A 44 10.662 8.154 0.066 1.00 15.00 H new ATOM 0 HB2 LEU A 44 7.992 8.096 -1.369 1.00 15.00 H new ATOM 0 HB3 LEU A 44 9.109 9.446 -1.403 1.00 15.00 H new ATOM 0 HG LEU A 44 9.610 6.658 -2.481 1.00 15.00 H new ATOM 0 HD11 LEU A 44 9.720 7.802 -4.660 1.00 15.00 H new ATOM 0 HD12 LEU A 44 8.134 8.012 -3.880 1.00 15.00 H new ATOM 0 HD13 LEU A 44 9.316 9.342 -3.864 1.00 15.00 H new ATOM 0 HD21 LEU A 44 11.756 7.555 -3.308 1.00 15.00 H new ATOM 0 HD22 LEU A 44 11.438 9.084 -2.453 1.00 15.00 H new ATOM 0 HD23 LEU A 44 11.668 7.580 -1.530 1.00 15.00 H new ATOM 552 N LYS A 45 8.146 8.077 2.002 1.00 15.00 N ATOM 553 CA LYS A 45 7.502 8.725 3.143 1.00 15.00 C ATOM 554 C LYS A 45 8.400 8.652 4.368 1.00 15.00 C ATOM 555 O LYS A 45 8.034 9.096 5.455 1.00 15.00 O ATOM 556 CB LYS A 45 6.155 8.066 3.444 1.00 15.00 C ATOM 557 CG LYS A 45 5.176 8.169 2.291 1.00 15.00 C ATOM 558 CD LYS A 45 4.859 9.618 1.967 1.00 15.00 C ATOM 559 CE LYS A 45 3.949 10.241 3.015 1.00 15.00 C ATOM 560 NZ LYS A 45 3.576 11.638 2.669 1.00 15.00 N1+ ATOM 0 H LYS A 45 7.941 7.082 1.912 1.00 15.00 H new ATOM 0 HA LYS A 45 7.331 9.772 2.891 1.00 15.00 H new ATOM 0 HB2 LYS A 45 6.316 7.015 3.684 1.00 15.00 H new ATOM 0 HB3 LYS A 45 5.718 8.531 4.327 1.00 15.00 H new ATOM 0 HG2 LYS A 45 5.594 7.680 1.411 1.00 15.00 H new ATOM 0 HG3 LYS A 45 4.257 7.640 2.543 1.00 15.00 H new ATOM 0 HD2 LYS A 45 5.786 10.188 1.904 1.00 15.00 H new ATOM 0 HD3 LYS A 45 4.382 9.677 0.989 1.00 15.00 H new ATOM 0 HE2 LYS A 45 3.046 9.639 3.115 1.00 15.00 H new ATOM 0 HE3 LYS A 45 4.449 10.229 3.983 1.00 15.00 H new ATOM 0 HZ1 LYS A 45 2.956 12.025 3.409 1.00 15.00 H new ATOM 0 HZ2 LYS A 45 4.435 12.219 2.598 1.00 15.00 H new ATOM 0 HZ3 LYS A 45 3.075 11.648 1.757 1.00 15.00 H new ATOM 574 N ILE A 46 9.573 8.080 4.176 1.00 15.00 N ATOM 575 CA ILE A 46 10.559 7.984 5.240 1.00 15.00 C ATOM 576 C ILE A 46 11.446 9.223 5.232 1.00 15.00 C ATOM 577 O ILE A 46 11.166 10.162 6.004 1.00 15.00 O ATOM 578 CB ILE A 46 11.440 6.720 5.100 1.00 15.00 C ATOM 579 CG1 ILE A 46 10.567 5.463 5.034 1.00 15.00 C ATOM 580 CG2 ILE A 46 12.422 6.624 6.265 1.00 15.00 C ATOM 581 CD1 ILE A 46 11.351 4.187 4.810 1.00 15.00 C ATOM 0 H ILE A 46 9.869 7.672 3.289 1.00 15.00 H new ATOM 0 HA ILE A 46 10.019 7.913 6.184 1.00 15.00 H new ATOM 0 HB ILE A 46 12.008 6.796 4.173 1.00 15.00 H new ATOM 0 HG12 ILE A 46 10.003 5.374 5.963 1.00 15.00 H new ATOM 0 HG13 ILE A 46 9.840 5.578 4.230 1.00 15.00 H new ATOM 0 HG21 ILE A 46 13.034 5.729 6.152 1.00 15.00 H new ATOM 0 HG22 ILE A 46 13.064 7.505 6.273 1.00 15.00 H new ATOM 0 HG23 ILE A 46 11.869 6.569 7.203 1.00 15.00 H new ATOM 0 HD11 ILE A 46 10.666 3.340 4.775 1.00 15.00 H new ATOM 0 HD12 ILE A 46 11.894 4.254 3.867 1.00 15.00 H new ATOM 0 HD13 ILE A 46 12.059 4.047 5.627 1.00 15.00 H new TER 593 ILE A 46 ATOM 594 N THR B 112 -7.968 3.177 -12.449 1.00 15.00 N ATOM 595 CA THR B 112 -7.115 3.207 -11.248 1.00 15.00 C ATOM 596 C THR B 112 -7.763 4.064 -10.166 1.00 15.00 C ATOM 597 O THR B 112 -7.674 5.290 -10.193 1.00 15.00 O ATOM 598 CB THR B 112 -5.717 3.761 -11.585 1.00 15.00 C ATOM 599 OG1 THR B 112 -5.222 3.125 -12.772 1.00 15.00 O ATOM 600 CG2 THR B 112 -4.743 3.519 -10.438 1.00 15.00 C ATOM 0 HA THR B 112 -7.005 2.187 -10.881 1.00 15.00 H new ATOM 0 HB THR B 112 -5.803 4.836 -11.746 1.00 15.00 H new ATOM 0 HG1 THR B 112 -5.975 2.864 -13.342 1.00 15.00 H new ATOM 0 HG21 THR B 112 -3.764 3.919 -10.701 1.00 15.00 H new ATOM 0 HG22 THR B 112 -5.108 4.016 -9.539 1.00 15.00 H new ATOM 0 HG23 THR B 112 -4.659 2.448 -10.252 1.00 15.00 H new ATOM 608 N ALA B 113 -8.441 3.413 -9.233 1.00 15.00 N ATOM 609 CA ALA B 113 -9.132 4.115 -8.164 1.00 15.00 C ATOM 610 C ALA B 113 -8.768 3.512 -6.817 1.00 15.00 C ATOM 611 O ALA B 113 -8.713 2.288 -6.678 1.00 15.00 O ATOM 612 CB ALA B 113 -10.637 4.067 -8.382 1.00 15.00 C ATOM 0 H ALA B 113 -8.527 2.397 -9.195 1.00 15.00 H new ATOM 0 HA ALA B 113 -8.818 5.159 -8.173 1.00 15.00 H new ATOM 0 HB1 ALA B 113 -11.139 4.597 -7.573 1.00 15.00 H new ATOM 0 HB2 ALA B 113 -10.882 4.540 -9.333 1.00 15.00 H new ATOM 0 HB3 ALA B 113 -10.970 3.029 -8.397 1.00 15.00 H new ATOM 618 N PRO B 114 -8.508 4.361 -5.812 1.00 15.00 N ATOM 619 CA PRO B 114 -8.118 3.912 -4.472 1.00 15.00 C ATOM 620 C PRO B 114 -9.193 3.055 -3.808 1.00 15.00 C ATOM 621 O PRO B 114 -10.332 3.492 -3.633 1.00 15.00 O ATOM 622 CB PRO B 114 -7.921 5.216 -3.689 1.00 15.00 C ATOM 623 CG PRO B 114 -8.660 6.252 -4.464 1.00 15.00 C ATOM 624 CD PRO B 114 -8.572 5.829 -5.902 1.00 15.00 C ATOM 0 HA PRO B 114 -7.228 3.283 -4.505 1.00 15.00 H new ATOM 0 HB2 PRO B 114 -8.312 5.129 -2.675 1.00 15.00 H new ATOM 0 HB3 PRO B 114 -6.864 5.468 -3.603 1.00 15.00 H new ATOM 0 HG2 PRO B 114 -9.698 6.317 -4.139 1.00 15.00 H new ATOM 0 HG3 PRO B 114 -8.218 7.238 -4.319 1.00 15.00 H new ATOM 0 HD2 PRO B 114 -9.438 6.161 -6.474 1.00 15.00 H new ATOM 0 HD3 PRO B 114 -7.690 6.242 -6.391 1.00 15.00 H new ATOM 632 N PRO B 115 -8.842 1.816 -3.442 1.00 15.00 N ATOM 633 CA PRO B 115 -9.753 0.923 -2.735 1.00 15.00 C ATOM 634 C PRO B 115 -9.911 1.355 -1.283 1.00 15.00 C ATOM 635 O PRO B 115 -8.916 1.577 -0.591 1.00 15.00 O ATOM 636 CB PRO B 115 -9.053 -0.436 -2.827 1.00 15.00 C ATOM 637 CG PRO B 115 -7.602 -0.109 -2.936 1.00 15.00 C ATOM 638 CD PRO B 115 -7.524 1.196 -3.679 1.00 15.00 C ATOM 0 HA PRO B 115 -10.759 0.914 -3.155 1.00 15.00 H new ATOM 0 HB2 PRO B 115 -9.256 -1.046 -1.947 1.00 15.00 H new ATOM 0 HB3 PRO B 115 -9.398 -1.001 -3.693 1.00 15.00 H new ATOM 0 HG2 PRO B 115 -7.146 -0.024 -1.949 1.00 15.00 H new ATOM 0 HG3 PRO B 115 -7.064 -0.894 -3.469 1.00 15.00 H new ATOM 0 HD2 PRO B 115 -6.714 1.822 -3.304 1.00 15.00 H new ATOM 0 HD3 PRO B 115 -7.340 1.041 -4.742 1.00 15.00 H new ATOM 646 N GLU B 116 -11.153 1.503 -0.828 1.00 15.00 N ATOM 647 CA GLU B 116 -11.395 1.895 0.553 1.00 15.00 C ATOM 648 C GLU B 116 -10.806 0.849 1.492 1.00 15.00 C ATOM 649 O GLU B 116 -11.183 -0.324 1.465 1.00 15.00 O ATOM 650 CB GLU B 116 -12.891 2.104 0.815 1.00 15.00 C ATOM 651 CG GLU B 116 -13.774 0.940 0.399 1.00 15.00 C ATOM 652 CD GLU B 116 -15.222 1.159 0.779 1.00 15.00 C ATOM 653 OE1 GLU B 116 -15.581 0.889 1.945 1.00 15.00 O1- ATOM 654 OE2 GLU B 116 -16.005 1.624 -0.077 1.00 15.00 O ATOM 0 H GLU B 116 -11.994 1.359 -1.387 1.00 15.00 H new ATOM 0 HA GLU B 116 -10.902 2.849 0.741 1.00 15.00 H new ATOM 0 HB2 GLU B 116 -13.037 2.292 1.879 1.00 15.00 H new ATOM 0 HB3 GLU B 116 -13.218 2.999 0.285 1.00 15.00 H new ATOM 0 HG2 GLU B 116 -13.700 0.797 -0.679 1.00 15.00 H new ATOM 0 HG3 GLU B 116 -13.411 0.025 0.867 1.00 15.00 H new ATOM 661 N TYR B 117 -9.880 1.289 2.320 1.00 15.00 N ATOM 662 CA TYR B 117 -9.061 0.378 3.092 1.00 15.00 C ATOM 663 C TYR B 117 -9.755 -0.064 4.374 1.00 15.00 C ATOM 664 O TYR B 117 -10.091 0.753 5.233 1.00 15.00 O ATOM 665 CB TYR B 117 -7.728 1.045 3.430 1.00 15.00 C ATOM 666 CG TYR B 117 -6.648 0.093 3.902 1.00 15.00 C ATOM 667 CD1 TYR B 117 -6.921 -0.928 4.804 1.00 15.00 C ATOM 668 CD2 TYR B 117 -5.349 0.232 3.454 1.00 15.00 C ATOM 669 CE1 TYR B 117 -5.931 -1.780 5.241 1.00 15.00 C ATOM 670 CE2 TYR B 117 -4.355 -0.617 3.886 1.00 15.00 C ATOM 671 CZ TYR B 117 -4.652 -1.622 4.777 1.00 15.00 C ATOM 672 OH TYR B 117 -3.661 -2.462 5.212 1.00 15.00 O ATOM 0 H TYR B 117 -9.676 2.276 2.475 1.00 15.00 H new ATOM 0 HA TYR B 117 -8.890 -0.511 2.485 1.00 15.00 H new ATOM 0 HB2 TYR B 117 -7.367 1.574 2.548 1.00 15.00 H new ATOM 0 HB3 TYR B 117 -7.897 1.794 4.204 1.00 15.00 H new ATOM 0 HD1 TYR B 117 -7.929 -1.056 5.170 1.00 15.00 H new ATOM 0 HD2 TYR B 117 -5.109 1.019 2.754 1.00 15.00 H new ATOM 0 HE1 TYR B 117 -6.161 -2.567 5.944 1.00 15.00 H new ATOM 0 HE2 TYR B 117 -3.344 -0.494 3.526 1.00 15.00 H new ATOM 0 HH TYR B 117 -4.051 -3.167 5.769 1.00 15.00 H new ATOM 682 N MET B 118 -9.952 -1.366 4.487 1.00 15.00 N ATOM 683 CA MET B 118 -10.348 -1.987 5.737 1.00 15.00 C ATOM 684 C MET B 118 -10.209 -3.490 5.602 1.00 15.00 C ATOM 685 O MET B 118 -10.993 -4.144 4.914 1.00 15.00 O ATOM 686 CB MET B 118 -11.780 -1.613 6.128 1.00 15.00 C ATOM 687 CG MET B 118 -12.138 -1.909 7.583 1.00 15.00 C ATOM 688 SD MET B 118 -12.195 -3.670 7.971 1.00 15.00 S ATOM 689 CE MET B 118 -12.538 -3.622 9.728 1.00 15.00 C ATOM 0 H MET B 118 -9.842 -2.022 3.714 1.00 15.00 H new ATOM 0 HA MET B 118 -9.696 -1.622 6.531 1.00 15.00 H new ATOM 0 HB2 MET B 118 -11.928 -0.550 5.940 1.00 15.00 H new ATOM 0 HB3 MET B 118 -12.472 -2.151 5.480 1.00 15.00 H new ATOM 0 HG2 MET B 118 -11.408 -1.426 8.233 1.00 15.00 H new ATOM 0 HG3 MET B 118 -13.108 -1.465 7.807 1.00 15.00 H new ATOM 0 HE1 MET B 118 -12.497 -4.633 10.134 1.00 15.00 H new ATOM 0 HE2 MET B 118 -11.795 -3.000 10.227 1.00 15.00 H new ATOM 0 HE3 MET B 118 -13.531 -3.204 9.894 1.00 15.00 H new ATOM 699 N GLU B 119 -9.173 -4.010 6.220 1.00 15.00 N ATOM 700 CA GLU B 119 -8.905 -5.436 6.229 1.00 15.00 C ATOM 701 C GLU B 119 -8.187 -5.803 7.520 1.00 15.00 C ATOM 702 O GLU B 119 -7.078 -5.326 7.779 1.00 15.00 O ATOM 703 CB GLU B 119 -8.087 -5.841 4.992 1.00 15.00 C ATOM 704 CG GLU B 119 -6.850 -4.990 4.757 1.00 15.00 C ATOM 705 CD GLU B 119 -6.390 -5.025 3.318 1.00 15.00 C ATOM 706 OE1 GLU B 119 -7.053 -4.392 2.472 1.00 15.00 O1- ATOM 707 OE2 GLU B 119 -5.375 -5.693 3.026 1.00 15.00 O ATOM 0 H GLU B 119 -8.488 -3.456 6.734 1.00 15.00 H new ATOM 0 HA GLU B 119 -9.846 -5.985 6.186 1.00 15.00 H new ATOM 0 HB2 GLU B 119 -7.783 -6.883 5.096 1.00 15.00 H new ATOM 0 HB3 GLU B 119 -8.727 -5.782 4.112 1.00 15.00 H new ATOM 0 HG2 GLU B 119 -7.062 -3.960 5.043 1.00 15.00 H new ATOM 0 HG3 GLU B 119 -6.044 -5.340 5.402 1.00 15.00 H new ATOM 714 N ALA B 120 -8.850 -6.621 8.333 1.00 15.00 N ATOM 715 CA ALA B 120 -8.362 -6.979 9.662 1.00 15.00 C ATOM 716 C ALA B 120 -8.191 -5.728 10.521 1.00 15.00 C ATOM 717 O ALA B 120 -9.211 -5.179 10.975 1.00 15.00 O ATOM 718 CB ALA B 120 -7.060 -7.768 9.574 1.00 15.00 C ATOM 719 OXT ALA B 120 -7.041 -5.281 10.725 1.00 15.00 O ATOM 0 H ALA B 120 -9.741 -7.054 8.089 1.00 15.00 H new ATOM 0 HA ALA B 120 -9.103 -7.621 10.138 1.00 15.00 H new ATOM 0 HB1 ALA B 120 -6.719 -8.021 10.578 1.00 15.00 H new ATOM 0 HB2 ALA B 120 -7.227 -8.683 9.006 1.00 15.00 H new ATOM 0 HB3 ALA B 120 -6.302 -7.164 9.075 1.00 15.00 H new TER 725 ALA B 120